(2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

C23H28ClN5O2 — CID 70980563

IUPAC(2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(CC1CCCC1)C(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C23H28ClN5O2/c1-15(25-2)22(30)27-21-11-10-20-19(26-21)14-28(13-16-6-3-4-7-16)23(31)29(20)18-9-5-8-17(24)12-18/h5,8-12,15-16,25H,3-4,6-7,13-14H2,1-2H3,(H,26,27,30)/t15-/m0/s1
InChIKeyMVSGCFSZUJVYHJ-HNNXBMFYSA-N
MW441.96 g/mol
LogP4.55
Rot. Bonds6

About (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

(2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (PubChem CID 70980563) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
PubChem CID70980563
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name(2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(CC1CCCC1)C(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C23H28ClN5O2/c1-15(25-2)22(30)27-21-11-10-20-19(26-21)14-28(13-16-6-3-4-7-16)23(31)29(20)18-9-5-8-17(24)12-18/h5,8-12,15-16,25H,3-4,6-7,13-14H2,1-2H3,(H,26,27,30)/t15-/m0/s1
InChIKeyMVSGCFSZUJVYHJ-HNNXBMFYSA-N
XLogP4.55
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (CID 70980563) is (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(CC1CCCC1)C(=O)N2c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The InChIKey is MVSGCFSZUJVYHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-15(25-2)22(30)27-21-11-10-20-19(26-21)14-28(13-16-6-3-4-7-16)23(31)29(20)18-9-5-8-17(24)12-18/h5,8-12,15-16,25H,3-4,6-7,13-14H2,1-2H3,(H,26,27,30)/t15-/m0/s1.
What are the key properties of (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
(2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide has a molecular weight of 441.96 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(3-chlorophenyl)-3-(cyclopentylmethyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70980563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).